[Zr2(C5H5)2Br4(μ2-Br)2(μ2-H2O)] | 1009119-99-6

• 分子结构分类: 有机化合物
• 英文名称: [Zr2(C5H5)2Br4(μ2-Br)2(μ2-H2O)]
• 英文别名: cyclopenta-1,3-diene;zirconium(4+);hexabromide;hydrate
• CAS: 1009119-99-6
• 化学式: C₁₀H₁₂Br₆OZr₂
• 分子量: 810.077
• InChiKey: SZDFKVCBWLFCBE-UHFFFAOYSA-H

计算性质

• 辛醇/水分配系数(LogP)：
  -15.99
• 重原子数：
  19
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  1
• 氢给体数：
  1
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  bis(cyclopentadienyl)dibromozirconium 、 溴 以 二氯甲烷 为溶剂， 生成 tribromo(cyclopentadienyl)zirconium 、 [Zr2(C5H5)2Br4(μ2-Br)2(μ2-H2O)]
  参考文献：
  名称：

  Isolation and Characterization of Bromination Products of Zr(C₅H₅)₂Br₂

  摘要：

  The reaction of Zr(C5H5)(2)Br-2 with bromine can be used as an effective route to Zr(C5H5)Br-3. Through the slow addition of reactants, Zr(C5H5)Br-3 can be isolated in crystalline form. An X-ray diffraction study has revealed it to exist as a one-dimensional polymer, isomorphous with Zr(C5H5)Cl-3. In the presence of excess bromine, additional loss of C5H5 Occurs, leading to the formation of the salt complex [Zr-3(C5H5)(3)Br-3(mu(2)-Br)(3)(mu(3)-Br)(2)](+)[Zr2Br9](-), as well as additional products. However, use of Zr(C5H5)(2)Br-2 that has been exposed to air leads to traces of a water complex, Zr-2(C5H5)(2)Br-4(mu(2)-Br)(2)(mu(2)-H2O), which has been revealed through a structural study as having a confacial bioctahedral geometry, with the water serving as one of the three bridging ligands.

  DOI：

  10.1021/om700437w